Comparative X-ray Diffraction Studies and Molecular Orbital Calculations on Diazinium Dicyanomethylides

Comparative studies have been described between X-ray analyses (1a: Pnma (No. 62), a = 9.069(4) Å, b = 6.411(4) Å, c = 12.299(3) Å, U = 715.1(5) Å 3 , Z = 4, D C = 1.3339 gcm −3 , R = 0.052, and R w , = 0.066 for 599 independent observed reflections. 1b: P2 1 /m (No. 11), a = 3.824(5) Å, b = 12.593(...

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Bibliographic Details
Published in:Supramolecular chemistry 2001-01, Vol.13 (1), p.93-102
Main Authors: Matsumoto, Kiyoshi, Uchida, Takane, Toda, Mituso, Hayashi, Naoto, Ikemi, Yukio, Aoyama, Kinuyo, Kakehi, Akikazu
Format: Article
Language:English
Subjects:
Cycloimmonium ylide
MO calculations
Stable ylide
X-ray diffraction
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Summary:Comparative studies have been described between X-ray analyses (1a: Pnma (No. 62), a = 9.069(4) Å, b = 6.411(4) Å, c = 12.299(3) Å, U = 715.1(5) Å 3 , Z = 4, D C = 1.3339 gcm −3 , R = 0.052, and R w , = 0.066 for 599 independent observed reflections. 1b: P2 1 /m (No. 11), a = 3.824(5) Å, b = 12.593(3) Å, c = 6.685(3) Å, = 91.80(6)°, U = 321.8(4) Å 3 , Z = 2, D C = 1.487 gcm −3 , R = 0.052, and R w = 0.063 for 599 independent observed reflections) and molecular orbital calculations of pyridazinium (1a) and pyrazinium (1b) dicyanomethylides. Generally, ab initio calculations reproduce the geometry better than semi-empirical methods.
ISSN:1061-0278
1029-0478
DOI:10.1080/10610270108034886